REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1y3a_1_E DATA FIRST_RESID 1 DATA SEQUENCE SRVTWYDFLM ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 R N 1.106 121.613 120.500 0.012 0.000 2.589 2 R HA 0.808 5.150 4.340 0.004 0.000 0.293 2 R C -1.138 175.173 176.300 0.018 0.000 0.963 2 R CA -0.529 55.576 56.100 0.008 0.000 0.905 2 R CB 2.072 32.374 30.300 0.003 0.000 1.144 2 R HN 0.151 nan 8.270 nan 0.000 0.459 3 V N -0.015 119.912 119.914 0.022 0.000 3.188 3 V HA 0.304 4.426 4.120 0.004 0.000 0.305 3 V C 0.286 176.406 176.094 0.043 0.000 1.232 3 V CA -1.119 61.205 62.300 0.040 0.000 1.043 3 V CB 2.159 34.028 31.823 0.077 0.000 1.068 3 V HN 0.992 nan 8.190 nan 0.000 0.439 4 T N -1.126 113.447 114.554 0.033 0.000 2.726 4 T HA 0.099 4.452 4.350 0.004 0.000 0.294 4 T C 1.183 175.949 174.700 0.110 0.000 1.013 4 T CA 0.319 62.417 62.100 -0.003 0.000 0.996 4 T CB 0.611 69.403 68.868 -0.127 0.000 1.016 4 T HN 1.008 nan 8.240 nan 0.000 0.529 5 W N -0.534 120.852 121.300 0.144 0.000 2.584 5 W HA -0.025 4.635 4.660 0.000 0.000 0.264 5 W C 1.674 178.347 176.519 0.257 0.000 1.264 5 W CA 0.105 57.571 57.345 0.202 0.000 1.306 5 W CB -0.891 28.658 29.460 0.148 0.000 1.110 5 W HN 0.744 nan 8.180 nan 0.000 0.606 6 Y N 3.023 123.146 120.300 -0.296 0.000 2.133 6 Y HA -0.187 4.366 4.550 0.005 0.000 0.287 6 Y C 2.194 178.095 175.900 0.001 0.000 1.134 6 Y CA 2.313 60.249 58.100 -0.273 0.000 1.133 6 Y CB -0.762 37.310 38.460 -0.647 0.000 0.987 6 Y HN -0.219 nan 8.280 nan 0.000 0.502 7 D N -0.300 120.097 120.400 -0.006 0.000 2.219 7 D HA -0.188 4.455 4.640 0.004 0.000 0.205 7 D C 1.968 178.272 176.300 0.008 0.000 0.970 7 D CA 1.144 55.119 54.000 -0.043 0.000 0.851 7 D CB -0.548 40.287 40.800 0.059 0.000 0.943 7 D HN 0.431 nan 8.370 nan 0.000 0.488 8 F N 1.617 121.557 119.950 -0.017 0.000 2.171 8 F HA -0.103 4.426 4.527 0.003 0.000 0.300 8 F C 1.973 177.772 175.800 -0.002 0.000 1.090 8 F CA 1.094 59.106 58.000 0.020 0.000 1.293 8 F CB -0.298 38.756 39.000 0.090 0.000 1.013 8 F HN -0.141 nan 8.300 nan 0.000 0.486 9 L N -0.887 120.205 121.223 -0.218 0.000 2.209 9 L HA -0.094 4.248 4.340 0.004 0.000 0.207 9 L C 2.067 178.757 176.870 -0.300 0.000 1.094 9 L CA 0.535 55.177 54.840 -0.329 0.000 0.790 9 L CB -0.597 41.425 42.059 -0.063 0.000 0.932 9 L HN 0.124 nan 8.230 nan 0.000 0.447 10 M N 0.144 119.538 119.600 -0.342 0.000 2.686 10 M HA 0.000 4.483 4.480 0.004 0.000 0.246 10 M C 0.492 176.673 176.300 -0.199 0.000 1.096 10 M CA 0.562 55.667 55.300 -0.324 0.000 1.076 10 M CB -0.629 31.676 32.600 -0.491 0.000 1.504 10 M HN 0.080 nan 8.290 nan 0.000 0.524 11 E N 0.705 120.789 120.200 -0.194 0.000 2.360 11 E HA 0.024 4.377 4.350 0.004 0.000 0.269 11 E C -0.291 176.237 176.600 -0.120 0.000 1.022 11 E CA -0.062 56.257 56.400 -0.134 0.000 0.887 11 E CB 0.757 30.381 29.700 -0.127 0.000 0.990 11 E HN 0.183 nan 8.360 nan 0.000 0.426 12 D N 0.000 120.353 120.400 -0.078 0.000 6.856 12 D HA 0.000 4.643 4.640 0.004 0.000 0.175 12 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 12 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683